(1R,2S,7R,9R,13R,14S,15S,16S,17S)-13,16-dihydroxy-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione
PubChem CID: 15071457
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCC3C4C(C)CCCC4CC(C1)C23 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | CO[C@@H][C@@H]O)[C@H][C@]C)[C@H]CC=CC6=O))OC)))))C[C@@H][C@]6[C@@][C@H]%10C))O)CC=O)O6))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCC3C4C(O)CCCC4CC(O1)C23 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 747.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2S,7R,9R,13R,14S,15S,16S,17S)-13,16-dihydroxy-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H30O7 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCC3C4C(=O)C=CCC4CC(O1)C23 |
| Inchi Key | ODMCTGSKLFEEBT-RYSVHCAFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | javanicin p |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC=C(OC)C(C)=O, CO, COC |
| Compound Name | (1R,2S,7R,9R,13R,14S,15S,16S,17S)-13,16-dihydroxy-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione |
| Exact Mass | 394.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 394.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H30O7/c1-10-16(27-5)15(23)17-19(2)11(6-7-12(26-4)18(19)24)8-13-20(17,3)21(10,25)9-14(22)28-13/h7,10-11,13,15-17,23,25H,6,8-9H2,1-5H3/t10-,11+,13+,15+,16-,17-,19-,20+,21+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]2[C@@]3([C@H](CC=C(C3=O)OC)C[C@@H]4[C@]2([C@]1(CC(=O)O4)O)C)C)O)OC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Javanica (Plant) Rel Props:Reference:ISBN:9788172362461